data_15839 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of protein yiiF from Shigella flexneri serotype 5b (strain 8401) . Northeast Structural Genomics Consortium target sft1 ; _BMRB_accession_number 15839 _BMRB_flat_file_name bmr15839.str _Entry_type original _Submission_date 2008-06-28 _Accession_date 2008-06-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Yibing . . 2 Singarapu 'Kiran Kumar' . . 3 Semesi Anthony . . 4 Yee Adelinda . . 5 Bansal Sonal . . 6 Prestegard James . . 7 Arrowsmith Cheryl . . 8 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 461 "13C chemical shifts" 261 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'update entity/assembly name' 2008-08-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of protein yiiF from Shigella flexneri serotype 5b (strain 8401) . Northeast Structural Genomics Consortium target sft1' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Yibing . . 2 Singarapu 'Kiran Kumar' . . 3 Semesi Anthony . . 4 Yee Adelinda . . 5 Bansal Sonal . . 6 Prestegard James . . 7 Arrowsmith Cheryl . . 8 Szyperski Thomas . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name yiiF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label yiiF $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common yiiF _Molecular_mass 18488.877 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 160 _Mol_residue_sequence ; MNSLAGIDMGRILLDLSNEV IKQLDDLEVQRNLPRADLLR EAVDQYLINQSQTARTSVPG IWQGCEEDGVEYQRKLREEW MNSLAGIDMGRILLDLSNEV IKQLDDLEVQRNLPRADLLR EAVDQYLINQSQTARTSVPG IWQGCEEDGVEYQRKLREEW ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 SER 4 LEU 5 ALA 6 GLY 7 ILE 8 ASP 9 MET 10 GLY 11 ARG 12 ILE 13 LEU 14 LEU 15 ASP 16 LEU 17 SER 18 ASN 19 GLU 20 VAL 21 ILE 22 LYS 23 GLN 24 LEU 25 ASP 26 ASP 27 LEU 28 GLU 29 VAL 30 GLN 31 ARG 32 ASN 33 LEU 34 PRO 35 ARG 36 ALA 37 ASP 38 LEU 39 LEU 40 ARG 41 GLU 42 ALA 43 VAL 44 ASP 45 GLN 46 TYR 47 LEU 48 ILE 49 ASN 50 GLN 51 SER 52 GLN 53 THR 54 ALA 55 ARG 56 THR 57 SER 58 VAL 59 PRO 60 GLY 61 ILE 62 TRP 63 GLN 64 GLY 65 CYS 66 GLU 67 GLU 68 ASP 69 GLY 70 VAL 71 GLU 72 TYR 73 GLN 74 ARG 75 LYS 76 LEU 77 ARG 78 GLU 79 GLU 80 TRP 81 MET 82 ASN 83 SER 84 LEU 85 ALA 86 GLY 87 ILE 88 ASP 89 MET 90 GLY 91 ARG 92 ILE 93 LEU 94 LEU 95 ASP 96 LEU 97 SER 98 ASN 99 GLU 100 VAL 101 ILE 102 LYS 103 GLN 104 LEU 105 ASP 106 ASP 107 LEU 108 GLU 109 VAL 110 GLN 111 ARG 112 ASN 113 LEU 114 PRO 115 ARG 116 ALA 117 ASP 118 LEU 119 LEU 120 ARG 121 GLU 122 ALA 123 VAL 124 ASP 125 GLN 126 TYR 127 LEU 128 ILE 129 ASN 130 GLN 131 SER 132 GLN 133 THR 134 ALA 135 ARG 136 THR 137 SER 138 VAL 139 PRO 140 GLY 141 ILE 142 TRP 143 GLN 144 GLY 145 CYS 146 GLU 147 GLU 148 ASP 149 GLY 150 VAL 151 GLU 152 TYR 153 GLN 154 ARG 155 LYS 156 LEU 157 ARG 158 GLU 159 GLU 160 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2K5J "Solution Structure Of Protein Yiif From Shigella Flexneri Serotype 5b (Strain 8401) . Northeast Structural Genomics Consortium " 50.00 80 100.00 100.00 1.11e-47 DBJ BAG79700 "conserved hypothetical protein [Escherichia coli SE11]" 50.00 80 100.00 100.00 1.11e-47 DBJ BAJ45617 "YiiF protein [Escherichia coli DH1]" 50.00 80 100.00 100.00 1.11e-47 EMBL CCJ46517 "hypothetical protein BN17_38401 [Escherichia coli]" 50.00 80 100.00 100.00 1.11e-47 EMBL CCK49196 "hypothetical protein BN16_45411 [Escherichia coli chi7122]" 50.00 80 100.00 100.00 1.11e-47 EMBL CDP72801 "Putative uncharacterized protein yiiF [Escherichia coli]" 50.00 80 100.00 100.00 1.11e-47 EMBL CDP77332 "Putative uncharacterized protein [Escherichia coli D6-117.29]" 50.00 80 100.00 100.00 1.11e-47 EMBL CDU39992 "Putative uncharacterized protein yiiF [Escherichia coli]" 50.00 80 100.00 100.00 1.11e-47 GB AAB03023 "matches PS00659: GLYCOSYL_HYDROL_F5 [Escherichia coli str. K-12 substr. MG1655]" 50.00 80 100.00 100.00 1.11e-47 GB AAN45401 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 50.00 80 100.00 100.00 1.11e-47 GB AAP18799 "hypothetical protein S3782 [Shigella flexneri 2a str. 2457T]" 50.00 80 100.00 100.00 1.11e-47 GB AAZ90576 "conserved hypothetical protein [Shigella sonnei Ss046]" 50.00 80 100.00 100.00 1.11e-47 GB ABB68355 "conserved hypothetical protein [Shigella boydii Sb227]" 50.00 80 100.00 100.00 1.11e-47 REF NP_709694 "hypothetical protein SF3966 [Shigella flexneri 2a str. 301]" 50.00 80 100.00 100.00 1.11e-47 REF WP_001086388 "MULTISPECIES: hypothetical protein [Bacteria]" 50.00 80 100.00 100.00 1.11e-47 REF WP_001086390 "hypothetical protein [Escherichia coli]" 50.00 80 98.75 100.00 4.42e-47 REF WP_001087409 "MULTISPECIES: hypothetical protein [Enterobacteriaceae]" 50.00 80 98.75 98.75 5.73e-47 REF WP_001612096 "hypothetical protein [Escherichia coli]" 50.00 80 97.50 98.75 9.44e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Escherichia coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . 'BL21 DE3 gold magic' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM '[U-10% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_4,3D,_GFT_HNNCABCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D, GFT HNNCABCA' _Sample_label $sample_1 save_ save_4,3D,_GFT_CABCACONNH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D, GFT CABCACONNH' _Sample_label $sample_1 save_ save_4,3D,_GFT_HCCH_COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D, GFT HCCH COSY' _Sample_label $sample_1 save_ save_4,3D,_GFT_HAHB(CABCACO)NNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D, GFT HAHB(CABCACO)NNH' _Sample_label $sample_1 save_ save_3D,_15N-13C_RESOLVEDSIMULTANIOUS_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D, 15N-13C RESOLVEDSIMULTANIOUS NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.3 . M pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '4,3D, GFT HNNCABCA' '4,3D, GFT CABCACONNH' '4,3D, GFT HCCH COSY' '3D, 15N-13C RESOLVEDSIMULTANIOUS NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name yiiF _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 SER HA H 4.44 . 1 2 3 3 SER HB2 H 3.89 . 2 3 3 3 SER HB3 H 3.89 . 2 4 3 3 SER CA C 58.6 . 1 5 3 3 SER CB C 63.8 . 1 6 4 4 LEU H H 8.29 . 1 7 4 4 LEU HA H 4.37 . 1 8 4 4 LEU HB2 H 1.64 . 2 9 4 4 LEU HB3 H 1.64 . 2 10 4 4 LEU HD1 H 0.93 . 2 11 4 4 LEU HD2 H 0.87 . 2 12 4 4 LEU HG H 1.67 . 1 13 4 4 LEU CA C 55.1 . 1 14 4 4 LEU CB C 42.0 . 1 15 4 4 LEU CD1 C 25.0 . 1 16 4 4 LEU CD2 C 23.4 . 1 17 4 4 LEU CG C 27.2 . 1 18 4 4 LEU N N 123.9 . 1 19 5 5 ALA H H 8.15 . 1 20 5 5 ALA HA H 4.29 . 1 21 5 5 ALA HB H 1.40 . 1 22 5 5 ALA CA C 52.7 . 1 23 5 5 ALA CB C 19.1 . 1 24 5 5 ALA N N 123.9 . 1 25 6 6 GLY H H 8.25 . 1 26 6 6 GLY HA2 H 3.96 . 2 27 6 6 GLY HA3 H 3.96 . 2 28 6 6 GLY CA C 45.4 . 1 29 6 6 GLY N N 107.7 . 1 30 7 7 ILE H H 7.86 . 1 31 7 7 ILE HA H 4.21 . 1 32 7 7 ILE HB H 1.91 . 1 33 7 7 ILE HD1 H 0.89 . 1 34 7 7 ILE HG12 H 1.45 . 2 35 7 7 ILE HG13 H 1.20 . 2 36 7 7 ILE HG2 H 0.94 . 1 37 7 7 ILE CA C 61.1 . 1 38 7 7 ILE CB C 38.7 . 1 39 7 7 ILE CD1 C 13.0 . 1 40 7 7 ILE CG1 C 27.1 . 1 41 7 7 ILE CG2 C 17.5 . 1 42 7 7 ILE N N 119.1 . 1 43 8 8 ASP H H 8.53 . 1 44 8 8 ASP HA H 4.65 . 1 45 8 8 ASP HB2 H 2.63 . 2 46 8 8 ASP HB3 H 2.83 . 2 47 8 8 ASP CA C 54.5 . 1 48 8 8 ASP CB C 40.8 . 1 49 8 8 ASP N N 123.6 . 1 50 9 9 MET H H 8.04 . 1 51 9 9 MET HA H 4.81 . 1 52 9 9 MET HB2 H 1.94 . 2 53 9 9 MET HB3 H 1.89 . 2 54 9 9 MET HE H 1.93 . 1 55 9 9 MET HG2 H 2.57 . 2 56 9 9 MET HG3 H 2.35 . 2 57 9 9 MET CA C 54.5 . 1 58 9 9 MET CB C 34.7 . 1 59 9 9 MET CE C 16.9 . 1 60 9 9 MET CG C 32.1 . 1 61 9 9 MET N N 120.1 . 1 62 10 10 GLY H H 8.94 . 1 63 10 10 GLY HA2 H 4.41 . 2 64 10 10 GLY HA3 H 3.65 . 2 65 10 10 GLY CA C 44.3 . 1 66 10 10 GLY N N 110.0 . 1 67 11 11 ARG H H 8.06 . 1 68 11 11 ARG HA H 5.21 . 1 69 11 11 ARG HB2 H 1.69 . 2 70 11 11 ARG HB3 H 1.66 . 2 71 11 11 ARG HD2 H 3.07 . 2 72 11 11 ARG HD3 H 3.09 . 2 73 11 11 ARG HG2 H 1.50 . 2 74 11 11 ARG HG3 H 1.42 . 2 75 11 11 ARG CA C 55.1 . 1 76 11 11 ARG CB C 32.4 . 1 77 11 11 ARG CD C 43.5 . 1 78 11 11 ARG CG C 26.7 . 1 79 11 11 ARG N N 120.2 . 1 80 12 12 ILE H H 8.96 . 1 81 12 12 ILE HA H 4.42 . 1 82 12 12 ILE HB H 1.75 . 1 83 12 12 ILE HD1 H 0.70 . 1 84 12 12 ILE HG12 H 1.38 . 2 85 12 12 ILE HG13 H 1.08 . 2 86 12 12 ILE HG2 H 0.78 . 1 87 12 12 ILE CA C 59.3 . 1 88 12 12 ILE CB C 41.5 . 1 89 12 12 ILE CD1 C 14.1 . 1 90 12 12 ILE CG1 C 26.8 . 1 91 12 12 ILE CG2 C 17.4 . 1 92 12 12 ILE N N 123.4 . 1 93 13 13 LEU H H 8.26 . 1 94 13 13 LEU HA H 4.86 . 1 95 13 13 LEU HB2 H 1.37 . 2 96 13 13 LEU HB3 H 1.55 . 2 97 13 13 LEU HD1 H 0.80 . 2 98 13 13 LEU HD2 H 0.79 . 2 99 13 13 LEU HG H 1.49 . 1 100 13 13 LEU CA C 54.0 . 1 101 13 13 LEU CB C 42.9 . 1 102 13 13 LEU CD1 C 24.7 . 1 103 13 13 LEU CD2 C 24.8 . 1 104 13 13 LEU CG C 27.1 . 1 105 13 13 LEU N N 125.8 . 1 106 14 14 LEU H H 9.11 . 1 107 14 14 LEU HA H 4.52 . 1 108 14 14 LEU HB2 H 1.63 . 2 109 14 14 LEU HB3 H 1.18 . 2 110 14 14 LEU HD1 H 0.92 . 2 111 14 14 LEU HD2 H 0.69 . 2 112 14 14 LEU HG H 1.46 . 1 113 14 14 LEU CA C 54.1 . 1 114 14 14 LEU CB C 45.5 . 1 115 14 14 LEU CD1 C 25.1 . 1 116 14 14 LEU CD2 C 27.3 . 1 117 14 14 LEU CG C 27.1 . 1 118 14 14 LEU N N 127.1 . 1 119 15 15 ASP H H 8.22 . 1 120 15 15 ASP HA H 5.39 . 1 121 15 15 ASP HB2 H 2.44 . 2 122 15 15 ASP HB3 H 2.35 . 2 123 15 15 ASP CA C 53.5 . 1 124 15 15 ASP CB C 41.7 . 1 125 15 15 ASP N N 125.5 . 1 126 16 16 LEU H H 8.48 . 1 127 16 16 LEU HA H 4.87 . 1 128 16 16 LEU HB2 H 1.45 . 2 129 16 16 LEU HB3 H 1.45 . 2 130 16 16 LEU HD1 H 0.75 . 2 131 16 16 LEU HD2 H 0.91 . 2 132 16 16 LEU HG H 1.48 . 1 133 16 16 LEU CA C 52.4 . 1 134 16 16 LEU CB C 46.9 . 1 135 16 16 LEU CD1 C 26.2 . 1 136 16 16 LEU CD2 C 23.6 . 1 137 16 16 LEU CG C 26.7 . 1 138 16 16 LEU N N 122.8 . 1 139 17 17 SER H H 8.92 . 1 140 17 17 SER HA H 4.65 . 1 141 17 17 SER HB2 H 3.97 . 2 142 17 17 SER HB3 H 4.33 . 2 143 17 17 SER CA C 58.0 . 1 144 17 17 SER CB C 64.0 . 1 145 17 17 SER N N 116.7 . 1 146 18 18 ASN H H 8.92 . 1 147 18 18 ASN HA H 4.46 . 1 148 18 18 ASN HB2 H 2.75 . 2 149 18 18 ASN HB3 H 2.70 . 2 150 18 18 ASN HD21 H 7.59 . 2 151 18 18 ASN HD22 H 6.70 . 2 152 18 18 ASN CA C 56.4 . 1 153 18 18 ASN CB C 37.7 . 1 154 18 18 ASN N N 123.0 . 1 155 18 18 ASN ND2 N 111.0 . 1 156 19 19 GLU H H 8.61 . 1 157 19 19 GLU HA H 4.11 . 1 158 19 19 GLU HB2 H 2.04 . 2 159 19 19 GLU HB3 H 2.04 . 2 160 19 19 GLU HG2 H 2.35 . 2 161 19 19 GLU HG3 H 2.35 . 2 162 19 19 GLU CA C 59.5 . 1 163 19 19 GLU CB C 29.3 . 1 164 19 19 GLU CG C 36.3 . 1 165 19 19 GLU N N 119.7 . 1 166 20 20 VAL H H 7.48 . 1 167 20 20 VAL HA H 3.71 . 1 168 20 20 VAL HB H 2.33 . 1 169 20 20 VAL HG1 H 0.96 . 2 170 20 20 VAL HG2 H 1.07 . 2 171 20 20 VAL CA C 66.1 . 1 172 20 20 VAL CB C 31.2 . 1 173 20 20 VAL CG1 C 22.5 . 1 174 20 20 VAL CG2 C 23.4 . 1 175 20 20 VAL N N 122.5 . 1 176 21 21 ILE H H 8.16 . 1 177 21 21 ILE HA H 3.43 . 1 178 21 21 ILE HB H 1.90 . 1 179 21 21 ILE HD1 H 0.82 . 1 180 21 21 ILE HG12 H 1.75 . 2 181 21 21 ILE HG13 H 0.74 . 2 182 21 21 ILE HG2 H 0.90 . 1 183 21 21 ILE CA C 66.5 . 1 184 21 21 ILE CB C 37.5 . 1 185 21 21 ILE CD1 C 12.5 . 1 186 21 21 ILE CG1 C 30.3 . 1 187 21 21 ILE CG2 C 17.5 . 1 188 21 21 ILE N N 121.0 . 1 189 22 22 LYS H H 7.93 . 1 190 22 22 LYS HA H 4.14 . 1 191 22 22 LYS HB2 H 1.94 . 2 192 22 22 LYS HB3 H 1.94 . 2 193 22 22 LYS HD2 H 1.70 . 2 194 22 22 LYS HD3 H 1.75 . 2 195 22 22 LYS HE2 H 3.00 . 2 196 22 22 LYS HE3 H 3.00 . 2 197 22 22 LYS HG2 H 1.58 . 2 198 22 22 LYS HG3 H 1.52 . 2 199 22 22 LYS CA C 59.4 . 1 200 22 22 LYS CB C 31.9 . 1 201 22 22 LYS CD C 28.8 . 1 202 22 22 LYS CE C 42.1 . 1 203 22 22 LYS CG C 24.9 . 1 204 22 22 LYS N N 118.2 . 1 205 23 23 GLN H H 7.49 . 1 206 23 23 GLN HA H 4.19 . 1 207 23 23 GLN HB2 H 2.18 . 2 208 23 23 GLN HB3 H 2.39 . 2 209 23 23 GLN HE21 H 7.16 . 2 210 23 23 GLN HE22 H 6.87 . 2 211 23 23 GLN HG2 H 2.69 . 2 212 23 23 GLN HG3 H 2.41 . 2 213 23 23 GLN CA C 59.3 . 1 214 23 23 GLN CB C 29.9 . 1 215 23 23 GLN CG C 35.1 . 1 216 23 23 GLN N N 117.5 . 1 217 23 23 GLN NE2 N 110.6 . 1 218 24 24 LEU H H 8.42 . 1 219 24 24 LEU HA H 4.07 . 1 220 24 24 LEU HB2 H 1.35 . 2 221 24 24 LEU HB3 H 2.21 . 2 222 24 24 LEU HD1 H 0.86 . 2 223 24 24 LEU HD2 H 0.80 . 2 224 24 24 LEU HG H 1.91 . 1 225 24 24 LEU CA C 58.0 . 1 226 24 24 LEU CB C 42.1 . 1 227 24 24 LEU CD1 C 22.6 . 1 228 24 24 LEU CD2 C 26.6 . 1 229 24 24 LEU CG C 26.6 . 1 230 24 24 LEU N N 122.2 . 1 231 25 25 ASP H H 8.71 . 1 232 25 25 ASP HA H 4.44 . 1 233 25 25 ASP HB2 H 2.93 . 2 234 25 25 ASP HB3 H 2.71 . 2 235 25 25 ASP CA C 57.4 . 1 236 25 25 ASP CB C 39.6 . 1 237 25 25 ASP N N 121.7 . 1 238 26 26 ASP H H 8.12 . 1 239 26 26 ASP HA H 4.54 . 1 240 26 26 ASP HB2 H 2.83 . 2 241 26 26 ASP HB3 H 2.69 . 2 242 26 26 ASP CA C 57.0 . 1 243 26 26 ASP CB C 40.2 . 1 244 26 26 ASP N N 120.8 . 1 245 27 27 LEU H H 8.11 . 1 246 27 27 LEU HA H 4.14 . 1 247 27 27 LEU HB2 H 1.83 . 2 248 27 27 LEU HB3 H 1.83 . 2 249 27 27 LEU HD1 H 0.94 . 2 250 27 27 LEU HD2 H 0.97 . 2 251 27 27 LEU HG H 1.79 . 1 252 27 27 LEU CA C 57.6 . 1 253 27 27 LEU CB C 42.3 . 1 254 27 27 LEU CD1 C 25.5 . 1 255 27 27 LEU CD2 C 24.5 . 1 256 27 27 LEU CG C 26.6 . 1 257 27 27 LEU N N 123.4 . 1 258 28 28 GLU H H 8.46 . 1 259 28 28 GLU HA H 4.46 . 1 260 28 28 GLU HB2 H 2.20 . 2 261 28 28 GLU HB3 H 2.35 . 2 262 28 28 GLU HG2 H 2.16 . 2 263 28 28 GLU HG3 H 2.83 . 2 264 28 28 GLU CA C 59.2 . 1 265 28 28 GLU CB C 29.8 . 1 266 28 28 GLU CG C 36.0 . 1 267 28 28 GLU N N 121.6 . 1 268 29 29 VAL H H 7.22 . 1 269 29 29 VAL HA H 3.81 . 1 270 29 29 VAL HB H 2.31 . 1 271 29 29 VAL HG1 H 1.19 . 2 272 29 29 VAL HG2 H 1.00 . 2 273 29 29 VAL CA C 65.5 . 1 274 29 29 VAL CB C 32.0 . 1 275 29 29 VAL CG1 C 22.4 . 1 276 29 29 VAL CG2 C 21.0 . 1 277 29 29 VAL N N 117.9 . 1 278 30 30 GLN H H 8.07 . 1 279 30 30 GLN HA H 4.07 . 1 280 30 30 GLN HB2 H 2.19 . 2 281 30 30 GLN HB3 H 2.19 . 2 282 30 30 GLN HE21 H 7.50 . 2 283 30 30 GLN HE22 H 6.83 . 2 284 30 30 GLN HG2 H 2.54 . 2 285 30 30 GLN HG3 H 2.42 . 2 286 30 30 GLN CA C 58.8 . 1 287 30 30 GLN CB C 29.5 . 1 288 30 30 GLN CG C 33.6 . 1 289 30 30 GLN N N 119.2 . 1 290 30 30 GLN NE2 N 111.7 . 1 291 31 31 ARG H H 8.95 . 1 292 31 31 ARG HA H 4.28 . 1 293 31 31 ARG HB2 H 1.84 . 2 294 31 31 ARG HB3 H 1.96 . 2 295 31 31 ARG HD2 H 3.27 . 2 296 31 31 ARG HD3 H 3.27 . 2 297 31 31 ARG HG2 H 1.63 . 2 298 31 31 ARG HG3 H 1.85 . 2 299 31 31 ARG CA C 55.0 . 1 300 31 31 ARG CB C 29.7 . 1 301 31 31 ARG CD C 41.3 . 1 302 31 31 ARG CG C 26.4 . 1 303 31 31 ARG N N 114.3 . 1 304 32 32 ASN H H 7.95 . 1 305 32 32 ASN HA H 4.43 . 1 306 32 32 ASN HB2 H 3.25 . 2 307 32 32 ASN HB3 H 2.65 . 2 308 32 32 ASN HD21 H 7.51 . 2 309 32 32 ASN HD22 H 6.78 . 2 310 32 32 ASN CA C 53.9 . 1 311 32 32 ASN CB C 37.4 . 1 312 32 32 ASN N N 117.6 . 1 313 32 32 ASN ND2 N 111.6 . 1 314 33 33 LEU H H 7.44 . 1 315 33 33 LEU HA H 4.94 . 1 316 33 33 LEU HB2 H 1.26 . 2 317 33 33 LEU HB3 H 1.43 . 2 318 33 33 LEU HD1 H 0.93 . 2 319 33 33 LEU HD2 H 0.95 . 2 320 33 33 LEU HG H 1.64 . 1 321 33 33 LEU CA C 51.6 . 1 322 33 33 LEU CB C 46.9 . 1 323 33 33 LEU CD1 C 25.4 . 1 324 33 33 LEU CD2 C 24.1 . 1 325 33 33 LEU CG C 26.5 . 1 326 33 33 LEU N N 119.4 . 1 327 34 34 PRO HA H 4.48 . 1 328 34 34 PRO HB2 H 2.47 . 2 329 34 34 PRO HB3 H 2.00 . 2 330 34 34 PRO HD2 H 3.87 . 2 331 34 34 PRO HD3 H 3.80 . 2 332 34 34 PRO HG2 H 2.01 . 2 333 34 34 PRO HG3 H 2.10 . 2 334 34 34 PRO CA C 62.3 . 1 335 34 34 PRO CB C 32.9 . 1 336 34 34 PRO CD C 50.6 . 1 337 34 34 PRO CG C 27.9 . 1 338 35 35 ARG H H 9.12 . 1 339 35 35 ARG HA H 3.86 . 1 340 35 35 ARG HB2 H 1.91 . 2 341 35 35 ARG HB3 H 2.07 . 2 342 35 35 ARG HD2 H 3.37 . 2 343 35 35 ARG HD3 H 3.10 . 2 344 35 35 ARG HG2 H 0.79 . 2 345 35 35 ARG HG3 H 1.66 . 2 346 35 35 ARG CA C 60.1 . 1 347 35 35 ARG CB C 30.8 . 1 348 35 35 ARG CD C 44.0 . 1 349 35 35 ARG CG C 26.5 . 1 350 35 35 ARG N N 123.7 . 1 351 36 36 ALA H H 8.93 . 1 352 36 36 ALA HA H 4.01 . 1 353 36 36 ALA HB H 1.49 . 1 354 36 36 ALA CA C 55.7 . 1 355 36 36 ALA CB C 18.8 . 1 356 36 36 ALA N N 118.6 . 1 357 37 37 ASP H H 7.36 . 1 358 37 37 ASP HA H 4.45 . 1 359 37 37 ASP HB2 H 2.84 . 2 360 37 37 ASP HB3 H 2.63 . 2 361 37 37 ASP CA C 57.3 . 1 362 37 37 ASP CB C 40.8 . 1 363 37 37 ASP N N 116.0 . 1 364 38 38 LEU H H 7.78 . 1 365 38 38 LEU HA H 4.03 . 1 366 38 38 LEU HB2 H 1.55 . 2 367 38 38 LEU HB3 H 2.11 . 2 368 38 38 LEU HD1 H 0.89 . 2 369 38 38 LEU HD2 H 0.88 . 2 370 38 38 LEU HG H 1.75 . 1 371 38 38 LEU CA C 57.6 . 1 372 38 38 LEU CB C 40.6 . 1 373 38 38 LEU CD1 C 26.8 . 1 374 38 38 LEU CD2 C 23.6 . 1 375 38 38 LEU CG C 25.8 . 1 376 38 38 LEU N N 122.3 . 1 377 39 39 LEU H H 8.31 . 1 378 39 39 LEU HA H 3.66 . 1 379 39 39 LEU HB2 H 1.08 . 2 380 39 39 LEU HB3 H 1.99 . 2 381 39 39 LEU HD1 H 0.80 . 2 382 39 39 LEU HD2 H 0.65 . 2 383 39 39 LEU HG H 1.66 . 1 384 39 39 LEU CA C 57.2 . 1 385 39 39 LEU CB C 42.2 . 1 386 39 39 LEU CD1 C 26.6 . 1 387 39 39 LEU CD2 C 23.9 . 1 388 39 39 LEU CG C 27.2 . 1 389 39 39 LEU N N 117.1 . 1 390 40 40 ARG H H 7.73 . 1 391 40 40 ARG HA H 3.72 . 1 392 40 40 ARG HB2 H 1.92 . 2 393 40 40 ARG HB3 H 2.03 . 2 394 40 40 ARG HD2 H 3.21 . 2 395 40 40 ARG HD3 H 3.55 . 2 396 40 40 ARG HE H 7.51 . 1 397 40 40 ARG HG2 H 1.69 . 2 398 40 40 ARG HG3 H 0.90 . 2 399 40 40 ARG CA C 61.2 . 1 400 40 40 ARG CB C 30.5 . 1 401 40 40 ARG CD C 43.3 . 1 402 40 40 ARG CG C 27.0 . 1 403 40 40 ARG N N 117.7 . 1 404 40 40 ARG NE N 32.5 . 1 405 41 41 GLU H H 7.70 . 1 406 41 41 GLU HA H 4.12 . 1 407 41 41 GLU HB2 H 2.23 . 2 408 41 41 GLU HB3 H 2.23 . 2 409 41 41 GLU HG2 H 2.55 . 2 410 41 41 GLU HG3 H 2.33 . 2 411 41 41 GLU CA C 59.5 . 1 412 41 41 GLU CB C 29.7 . 1 413 41 41 GLU CG C 36.9 . 1 414 41 41 GLU N N 120.3 . 1 415 42 42 ALA H H 7.90 . 1 416 42 42 ALA HA H 3.50 . 1 417 42 42 ALA HB H 0.82 . 1 418 42 42 ALA CA C 55.0 . 1 419 42 42 ALA CB C 16.5 . 1 420 42 42 ALA N N 121.2 . 1 421 43 43 VAL H H 7.93 . 1 422 43 43 VAL HA H 3.39 . 1 423 43 43 VAL HB H 2.12 . 1 424 43 43 VAL HG1 H 0.90 . 2 425 43 43 VAL HG2 H 0.80 . 2 426 43 43 VAL CA C 67.2 . 1 427 43 43 VAL CB C 31.2 . 1 428 43 43 VAL CG1 C 22.9 . 1 429 43 43 VAL CG2 C 22.7 . 1 430 43 43 VAL N N 119.0 . 1 431 44 44 ASP H H 8.21 . 1 432 44 44 ASP HA H 4.40 . 1 433 44 44 ASP HB2 H 2.66 . 2 434 44 44 ASP HB3 H 2.85 . 2 435 44 44 ASP CA C 58.0 . 1 436 44 44 ASP CB C 40.6 . 1 437 44 44 ASP N N 121.1 . 1 438 45 45 GLN H H 8.59 . 1 439 45 45 GLN HA H 3.96 . 1 440 45 45 GLN HB2 H 2.10 . 2 441 45 45 GLN HB3 H 2.18 . 2 442 45 45 GLN HE21 H 7.66 . 2 443 45 45 GLN HE22 H 6.74 . 2 444 45 45 GLN HG2 H 2.54 . 2 445 45 45 GLN HG3 H 2.87 . 2 446 45 45 GLN CA C 58.8 . 1 447 45 45 GLN CB C 28.2 . 1 448 45 45 GLN CG C 34.3 . 1 449 45 45 GLN N N 116.6 . 1 450 45 45 GLN NE2 N 109.5 . 1 451 46 46 TYR H H 7.90 . 1 452 46 46 TYR HA H 4.55 . 1 453 46 46 TYR HB2 H 3.39 . 2 454 46 46 TYR HB3 H 3.16 . 2 455 46 46 TYR HD1 H 6.91 . 3 456 46 46 TYR HD2 H 6.91 . 3 457 46 46 TYR HE1 H 6.58 . 3 458 46 46 TYR HE2 H 6.58 . 3 459 46 46 TYR CA C 61.0 . 1 460 46 46 TYR CB C 39.6 . 1 461 46 46 TYR CD1 C 132.0 . 1 462 46 46 TYR CE1 C 118.4 . 1 463 46 46 TYR N N 121.0 . 1 464 47 47 LEU H H 8.37 . 1 465 47 47 LEU HA H 3.84 . 1 466 47 47 LEU HB2 H 2.06 . 2 467 47 47 LEU HB3 H 1.47 . 2 468 47 47 LEU HD1 H 1.00 . 2 469 47 47 LEU HD2 H 0.85 . 2 470 47 47 LEU HG H 2.06 . 1 471 47 47 LEU CA C 57.9 . 1 472 47 47 LEU CB C 41.2 . 1 473 47 47 LEU CD1 C 26.9 . 1 474 47 47 LEU CD2 C 22.7 . 1 475 47 47 LEU CG C 27.1 . 1 476 47 47 LEU N N 117.9 . 1 477 48 48 ILE H H 7.70 . 1 478 48 48 ILE HA H 3.82 . 1 479 48 48 ILE HB H 1.94 . 1 480 48 48 ILE HD1 H 0.86 . 1 481 48 48 ILE HG12 H 1.71 . 2 482 48 48 ILE HG13 H 1.21 . 2 483 48 48 ILE HG2 H 0.91 . 1 484 48 48 ILE CA C 64.4 . 1 485 48 48 ILE CB C 37.9 . 1 486 48 48 ILE CD1 C 12.9 . 1 487 48 48 ILE CG1 C 28.8 . 1 488 48 48 ILE CG2 C 17.0 . 1 489 48 48 ILE N N 120.2 . 1 490 49 49 ASN H H 8.07 . 1 491 49 49 ASN HA H 4.54 . 1 492 49 49 ASN HB2 H 2.86 . 2 493 49 49 ASN HB3 H 2.94 . 2 494 49 49 ASN HD21 H 6.92 . 2 495 49 49 ASN HD22 H 7.82 . 2 496 49 49 ASN CA C 55.6 . 1 497 49 49 ASN CB C 38.5 . 1 498 49 49 ASN N N 119.5 . 1 499 49 49 ASN ND2 N 112.9 . 1 500 50 50 GLN H H 8.26 . 1 501 50 50 GLN HA H 3.96 . 1 502 50 50 GLN HB2 H 2.11 . 2 503 50 50 GLN HB3 H 1.76 . 2 504 50 50 GLN HE21 H 7.15 . 2 505 50 50 GLN HE22 H 6.68 . 2 506 50 50 GLN HG2 H 1.55 . 2 507 50 50 GLN HG3 H 1.93 . 2 508 50 50 GLN CA C 56.4 . 1 509 50 50 GLN CB C 28.6 . 1 510 50 50 GLN CG C 33.0 . 1 511 50 50 GLN N N 117.8 . 1 512 50 50 GLN NE2 N 115.8 . 1 513 51 51 SER H H 7.74 . 1 514 51 51 SER HA H 4.41 . 1 515 51 51 SER HB2 H 3.99 . 2 516 51 51 SER HB3 H 3.99 . 2 517 51 51 SER CA C 59.4 . 1 518 51 51 SER CB C 63.6 . 1 519 51 51 SER N N 114.2 . 1 520 52 52 GLN H H 7.95 . 1 521 52 52 GLN HA H 4.40 . 1 522 52 52 GLN HB2 H 2.21 . 2 523 52 52 GLN HB3 H 2.05 . 2 524 52 52 GLN HE21 H 7.43 . 2 525 52 52 GLN HE22 H 6.83 . 2 526 52 52 GLN HG2 H 2.43 . 2 527 52 52 GLN HG3 H 2.43 . 2 528 52 52 GLN CA C 56.0 . 1 529 52 52 GLN CB C 29.2 . 1 530 52 52 GLN CG C 33.7 . 1 531 52 52 GLN N N 120.7 . 1 532 52 52 GLN NE2 N 112.2 . 1 533 53 53 THR H H 7.89 . 1 534 53 53 THR HA H 4.29 . 1 535 53 53 THR HB H 4.20 . 1 536 53 53 THR HG2 H 1.22 . 1 537 53 53 THR CA C 62.1 . 1 538 53 53 THR CB C 69.8 . 1 539 53 53 THR CG2 C 21.4 . 1 540 53 53 THR N N 114.2 . 1 541 54 54 ALA H H 8.22 . 1 542 54 54 ALA HA H 4.36 . 1 543 54 54 ALA HB H 1.40 . 1 544 54 54 ALA CA C 52.4 . 1 545 54 54 ALA CB C 19.1 . 1 546 54 54 ALA N N 127.3 . 1 547 55 55 ARG H H 7.92 . 1 548 55 55 ARG HA H 4.17 . 1 549 55 55 ARG HB2 H 1.72 . 2 550 55 55 ARG HB3 H 1.80 . 2 551 55 55 ARG HD2 H 3.13 . 2 552 55 55 ARG HD3 H 3.13 . 2 553 55 55 ARG HG2 H 1.58 . 2 554 55 55 ARG HG3 H 1.48 . 2 555 55 55 ARG CA C 56.1 . 1 556 55 55 ARG CB C 30.6 . 1 557 55 55 ARG CD C 43.1 . 1 558 55 55 ARG CG C 27.3 . 1 559 55 55 ARG N N 126.0 . 1 560 56 56 THR HA H 3.78 . 1 561 56 56 THR HB H 4.13 . 1 562 56 56 THR HG2 H 1.29 . 1 563 56 56 THR CA C 61.7 . 1 564 56 56 THR CB C 69.8 . 1 565 56 56 THR CG2 C 21.2 . 1 566 57 57 SER HA H 4.57 . 1 567 57 57 SER HB2 H 3.85 . 2 568 57 57 SER HB3 H 3.88 . 2 569 57 57 SER CA C 58.2 . 1 570 57 57 SER CB C 63.9 . 1 571 58 58 VAL H H 8.29 . 1 572 58 58 VAL HA H 4.46 . 1 573 58 58 VAL HB H 2.08 . 1 574 58 58 VAL HG1 H 0.99 . 2 575 58 58 VAL HG2 H 0.94 . 2 576 58 58 VAL CA C 59.8 . 1 577 58 58 VAL CB C 32.7 . 1 578 58 58 VAL CG1 C 21.0 . 1 579 58 58 VAL CG2 C 20.1 . 1 580 58 58 VAL N N 123.4 . 1 581 59 59 PRO HA H 4.40 . 1 582 59 59 PRO HB2 H 1.95 . 2 583 59 59 PRO HB3 H 1.95 . 2 584 59 59 PRO HD2 H 3.68 . 2 585 59 59 PRO HD3 H 3.87 . 2 586 59 59 PRO HG2 H 2.06 . 2 587 59 59 PRO HG3 H 2.06 . 2 588 59 59 PRO CA C 63.4 . 1 589 59 59 PRO CB C 31.8 . 1 590 59 59 PRO CD C 50.9 . 1 591 59 59 PRO CG C 27.1 . 1 592 60 60 GLY H H 8.33 . 1 593 60 60 GLY HA2 H 3.91 . 2 594 60 60 GLY HA3 H 3.91 . 2 595 60 60 GLY CA C 45.2 . 1 596 60 60 GLY N N 109.1 . 1 597 61 61 ILE H H 7.82 . 1 598 61 61 ILE HA H 4.17 . 1 599 61 61 ILE HB H 1.78 . 1 600 61 61 ILE HD1 H 0.79 . 1 601 61 61 ILE HG12 H 1.28 . 2 602 61 61 ILE HG13 H 1.08 . 2 603 61 61 ILE HG2 H 0.80 . 1 604 61 61 ILE CA C 61.1 . 1 605 61 61 ILE CB C 38.7 . 1 606 61 61 ILE CD1 C 12.9 . 1 607 61 61 ILE CG1 C 27.0 . 1 608 61 61 ILE CG2 C 17.2 . 1 609 61 61 ILE N N 119.3 . 1 610 62 62 TRP H H 8.26 . 1 611 62 62 TRP HA H 4.16 . 1 612 62 62 TRP HB2 H 2.88 . 2 613 62 62 TRP HB3 H 3.13 . 2 614 62 62 TRP HD1 H 7.25 . 1 615 62 62 TRP HE1 H 10.16 . 1 616 62 62 TRP HE3 H 7.07 . 1 617 62 62 TRP HH2 H 6.82 . 1 618 62 62 TRP HZ2 H 7.46 . 1 619 62 62 TRP HZ3 H 7.13 . 1 620 62 62 TRP CA C 54.8 . 1 621 62 62 TRP CB C 31.7 . 1 622 62 62 TRP CD1 C 127.3 . 1 623 62 62 TRP CE3 C 119.9 . 1 624 62 62 TRP CH2 C 123.8 . 1 625 62 62 TRP CZ2 C 114.4 . 1 626 62 62 TRP CZ3 C 122.1 . 1 627 62 62 TRP N N 124.9 . 1 628 62 62 TRP NE1 N 129.5 . 1 629 64 64 GLY H H 7.49 . 1 630 64 64 GLY HA2 H 3.73 . 2 631 64 64 GLY HA3 H 3.83 . 2 632 64 64 GLY CA C 45.2 . 1 633 64 64 GLY N N 107.5 . 1 634 65 65 CYS H H 8.32 . 1 635 65 65 CYS HA H 4.70 . 1 636 65 65 CYS HB2 H 3.24 . 2 637 65 65 CYS HB3 H 2.98 . 2 638 65 65 CYS CA C 55.5 . 1 639 65 65 CYS CB C 41.3 . 1 640 65 65 CYS N N 117.9 . 1 641 66 66 GLU H H 8.22 . 1 642 66 66 GLU HA H 4.25 . 1 643 66 66 GLU HB2 H 1.86 . 2 644 66 66 GLU HB3 H 2.04 . 2 645 66 66 GLU HG2 H 2.21 . 2 646 66 66 GLU HG3 H 2.21 . 2 647 66 66 GLU CA C 55.9 . 1 648 66 66 GLU CB C 29.5 . 1 649 66 66 GLU CG C 33.7 . 1 650 66 66 GLU N N 123.3 . 1 651 67 67 GLU H H 8.26 . 1 652 67 67 GLU HA H 4.18 . 1 653 67 67 GLU HB2 H 1.90 . 2 654 67 67 GLU HB3 H 1.88 . 2 655 67 67 GLU HG2 H 2.21 . 2 656 67 67 GLU HG3 H 2.21 . 2 657 67 67 GLU CA C 56.7 . 1 658 67 67 GLU CB C 30.1 . 1 659 67 67 GLU CG C 36.3 . 1 660 67 67 GLU N N 120.9 . 1 661 68 68 ASP H H 8.32 . 1 662 68 68 ASP HA H 4.58 . 1 663 68 68 ASP HB2 H 2.69 . 2 664 68 68 ASP HB3 H 2.69 . 2 665 68 68 ASP CA C 54.5 . 1 666 68 68 ASP CB C 41.3 . 1 667 68 68 ASP N N 121.0 . 1 668 69 69 GLY H H 8.33 . 1 669 69 69 GLY HA2 H 3.99 . 2 670 69 69 GLY HA3 H 3.99 . 2 671 69 69 GLY CA C 45.7 . 1 672 69 69 GLY N N 109.2 . 1 673 70 70 VAL H H 7.96 . 1 674 70 70 VAL HA H 3.99 . 1 675 70 70 VAL HB H 2.08 . 1 676 70 70 VAL HG1 H 0.92 . 2 677 70 70 VAL HG2 H 0.94 . 2 678 70 70 VAL CA C 63.5 . 1 679 70 70 VAL CB C 32.4 . 1 680 70 70 VAL CG1 C 20.9 . 1 681 70 70 VAL CG2 C 20.9 . 1 682 70 70 VAL N N 119.8 . 1 683 71 71 GLU H H 8.53 . 1 684 71 71 GLU HA H 4.21 . 1 685 71 71 GLU HB2 H 1.96 . 2 686 71 71 GLU HB3 H 1.92 . 2 687 71 71 GLU HG2 H 2.20 . 2 688 71 71 GLU HG3 H 2.20 . 2 689 71 71 GLU CA C 57.3 . 1 690 71 71 GLU CB C 29.7 . 1 691 71 71 GLU CG C 36.0 . 1 692 71 71 GLU N N 123.1 . 1 693 72 72 TYR H H 8.10 . 1 694 72 72 TYR HA H 4.40 . 1 695 72 72 TYR HB2 H 3.02 . 2 696 72 72 TYR HB3 H 3.02 . 2 697 72 72 TYR HD1 H 7.08 . 3 698 72 72 TYR HD2 H 7.08 . 3 699 72 72 TYR HE1 H 6.81 . 3 700 72 72 TYR HE2 H 6.81 . 3 701 72 72 TYR CA C 59.0 . 1 702 72 72 TYR CB C 38.7 . 1 703 72 72 TYR CD1 C 133.0 . 1 704 72 72 TYR CE1 C 118.3 . 1 705 72 72 TYR N N 121.0 . 1 706 73 73 GLN H H 8.11 . 1 707 73 73 GLN HA H 4.14 . 1 708 73 73 GLN HB2 H 2.08 . 2 709 73 73 GLN HB3 H 2.00 . 2 710 73 73 GLN HE21 H 7.52 . 2 711 73 73 GLN HE22 H 6.88 . 2 712 73 73 GLN HG2 H 2.35 . 2 713 73 73 GLN HG3 H 2.35 . 2 714 73 73 GLN CA C 56.4 . 1 715 73 73 GLN CB C 28.9 . 1 716 73 73 GLN CG C 33.8 . 1 717 73 73 GLN N N 120.0 . 1 718 73 73 GLN NE2 N 112.2 . 1 719 74 74 ARG H H 8.15 . 1 720 74 74 ARG HA H 4.15 . 1 721 74 74 ARG HB2 H 2.10 . 2 722 74 74 ARG HB3 H 2.01 . 2 723 74 74 ARG HD2 H 3.87 . 2 724 74 74 ARG HD3 H 3.87 . 2 725 74 74 ARG HG2 H 1.58 . 2 726 74 74 ARG HG3 H 1.58 . 2 727 74 74 ARG CA C 56.6 . 1 728 74 74 ARG CB C 30.4 . 1 729 74 74 ARG CD C 43.7 . 1 730 74 74 ARG CG C 27.3 . 1 731 74 74 ARG N N 121.5 . 1 732 75 75 LYS H H 8.16 . 1 733 75 75 LYS HA H 4.20 . 1 734 75 75 LYS HB2 H 1.74 . 2 735 75 75 LYS HB3 H 1.74 . 2 736 75 75 LYS HD2 H 1.64 . 2 737 75 75 LYS HD3 H 1.64 . 2 738 75 75 LYS HE2 H 2.94 . 2 739 75 75 LYS HE3 H 2.94 . 2 740 75 75 LYS HG2 H 1.43 . 2 741 75 75 LYS HG3 H 1.43 . 2 742 75 75 LYS CA C 56.8 . 1 743 75 75 LYS CB C 32.6 . 1 744 75 75 LYS CD C 29.0 . 1 745 75 75 LYS CE C 42.1 . 1 746 75 75 LYS CG C 24.9 . 1 747 75 75 LYS N N 121.5 . 1 748 76 76 LEU H H 8.07 . 1 749 76 76 LEU HA H 4.24 . 1 750 76 76 LEU HB2 H 1.63 . 2 751 76 76 LEU HB3 H 1.55 . 2 752 76 76 LEU HD1 H 0.84 . 2 753 76 76 LEU HD2 H 0.89 . 2 754 76 76 LEU HG H 1.58 . 1 755 76 76 LEU CA C 55.7 . 1 756 76 76 LEU CB C 42.2 . 1 757 76 76 LEU CD1 C 23.3 . 1 758 76 76 LEU CD2 C 25.0 . 1 759 76 76 LEU CG C 26.8 . 1 760 76 76 LEU N N 122.3 . 1 761 77 77 ARG H H 8.43 . 1 762 77 77 ARG HA H 4.17 . 1 763 77 77 ARG HB2 H 1.85 . 2 764 77 77 ARG HB3 H 1.78 . 2 765 77 77 ARG HD2 H 3.15 . 2 766 77 77 ARG HD3 H 3.15 . 2 767 77 77 ARG CA C 56.8 . 1 768 77 77 ARG CB C 30.5 . 1 769 77 77 ARG CD C 43.3 . 1 770 77 77 ARG N N 121.5 . 1 771 78 78 GLU H H 8.42 . 1 772 78 78 GLU HA H 4.36 . 1 773 78 78 GLU HB2 H 2.04 . 2 774 78 78 GLU HB3 H 2.04 . 2 775 78 78 GLU CA C 55.5 . 1 776 78 78 GLU CB C 30.2 . 1 777 78 78 GLU N N 120.3 . 1 778 79 79 GLU H H 8.09 . 1 779 79 79 GLU HA H 4.28 . 1 780 79 79 GLU HB2 H 2.01 . 2 781 79 79 GLU HB3 H 1.84 . 2 782 79 79 GLU HG2 H 2.16 . 2 783 79 79 GLU HG3 H 2.16 . 2 784 79 79 GLU CA C 56.1 . 1 785 79 79 GLU CB C 30.5 . 1 786 79 79 GLU CG C 36.0 . 1 787 79 79 GLU N N 120.7 . 1 788 80 80 TRP H H 7.68 . 1 789 80 80 TRP HA H 4.51 . 1 790 80 80 TRP HB2 H 3.34 . 2 791 80 80 TRP HB3 H 3.16 . 2 792 80 80 TRP HD1 H 7.17 . 1 793 80 80 TRP HE1 H 10.01 . 1 794 80 80 TRP HE3 H 7.65 . 1 795 80 80 TRP HH2 H 7.21 . 1 796 80 80 TRP HZ2 H 7.47 . 1 797 80 80 TRP HZ3 H 7.13 . 1 798 80 80 TRP CA C 58.2 . 1 799 80 80 TRP CB C 30.1 . 1 800 80 80 TRP CD1 C 126.7 . 1 801 80 80 TRP CE3 C 121.0 . 1 802 80 80 TRP CH2 C 124.4 . 1 803 80 80 TRP CZ2 C 114.2 . 1 804 80 80 TRP CZ3 C 121.8 . 1 805 80 80 TRP N N 127.0 . 1 806 80 80 TRP NE1 N 128.5 . 1 stop_ save_